Molecule

ID:108472

General Information
Structure
MolImage
Molecular Formula
C₆H₁₃N₃O₂
Molecular Mass
159.18632
Exact Mass
159.10077667
Charge
0
InChI
InChI=1S/C6H13N3O2/c1-8-4(7)3-5(10)9(2)6(8)11/h3,5-6,10-11H,7H2,1-2H3
InChIKey
KJJRBNMVQUJXKW-UHFFFAOYSA-N
Canonic Smiles
OC1C=C(N)N(C(N1C)O)C
Isomeric Smiles
CN1C(O)C=C(N)N(C)C1O
Calculated Properties
JChem
Acid pKa
11.821939
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-0.38602945
LogD (pH = 7.4)
-0.36297154
Log P
-0.36265284
Molar Refractivity
51.3834
Polarizability
15.89968
Polar Surface Area
72.96
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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